(2R,4R)-4-hydroxy-1-[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate

C18H23N2O6S- — CID 7082626

IUPAC(2R,4R)-4-hydroxy-1-[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate
SMILESCSCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-]
InChIInChI=1S/C18H24N2O6S/c1-27-8-7-14(16(22)20-10-13(21)9-15(20)17(23)24)19-18(25)26-11-12-5-3-2-4-6-12/h2-6,13-15,21H,7-11H2,1H3,(H,19,25)(H,23,24)/p-1/t13-,14+,15-/m1/s1
InChIKeyTUZCGQBULDQMTL-QLFBSQMISA-M
MW395.46 g/mol
LogP-0.25
Rot. Bonds8

About (2R,4R)-4-hydroxy-1-[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate

(2R,4R)-4-hydroxy-1-[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate (PubChem CID 7082626) has the molecular formula C18H23N2O6S- and a molecular weight of 395.46 g/mol. Its IUPAC name is (2R,4R)-4-hydroxy-1-[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2R,4R)-4-hydroxy-1-[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate
PubChem CID7082626
Molecular FormulaC18H23N2O6S-
Molecular Weight395.46 g/mol
Exact Mass395.13
IUPAC Name(2R,4R)-4-hydroxy-1-[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate
SMILESCSCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-]
InChIInChI=1S/C18H24N2O6S/c1-27-8-7-14(16(22)20-10-13(21)9-15(20)17(23)24)19-18(25)26-11-12-5-3-2-4-6-12/h2-6,13-15,21H,7-11H2,1H3,(H,19,25)(H,23,24)/p-1/t13-,14+,15-/m1/s1
InChIKeyTUZCGQBULDQMTL-QLFBSQMISA-M
XLogP-0.25
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R,4R)-4-hydroxy-1-[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

methyl (2S,4R)-4-hydroxy-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate
CID 58473947
methyl (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate
CID 126679490
(2S,4S)-1-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64713686
(2S,4R)-1-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63857107
(2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 26793384
(2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 69153218
(3S)-4-[[(1S)-1-carboxylato-3-methylsulfanylpropyl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 7408643
benzyl N-[(3S)-1-(3-methylcyclopentyl)-5-methylsulfanyl-2-oxopentan-3-yl]carbamate
CID 158928926
benzyl N-[(2S)-1-(1-cyanopyrrolidin-2-yl)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 146036334
benzyl N-[(3S)-1-methylsulfanyl-4-oxohept-6-en-3-yl]carbamate
CID 46176646
benzyl N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 92960158
(2S)-4-methylsulfanyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid
CID 6992427

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-hydroxy-1-[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of (2R,4R)-4-hydroxy-1-[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate (CID 7082626) is (2R,4R)-4-hydroxy-1-[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for (2R,4R)-4-hydroxy-1-[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for (2R,4R)-4-hydroxy-1-[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate is CSCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1C[C@H](O)C[C@@H]1C(=O)[O-].
What is the InChIKey of (2R,4R)-4-hydroxy-1-[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate?
The InChIKey is TUZCGQBULDQMTL-QLFBSQMISA-M. The full InChI is InChI=1S/C18H24N2O6S/c1-27-8-7-14(16(22)20-10-13(21)9-15(20)17(23)24)19-18(25)26-11-12-5-3-2-4-6-12/h2-6,13-15,21H,7-11H2,1H3,(H,19,25)(H,23,24)/p-1/t13-,14+,15-/m1/s1.
What are the key properties of (2R,4R)-4-hydroxy-1-[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate?
(2R,4R)-4-hydroxy-1-[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate has a molecular weight of 395.46 g/mol, XLogP of -0.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-hydroxy-1-[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 7082626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).